diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate

C23H29F3O8 — CID 139671291

IUPACdiethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(F)c(F)c(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(F)c1C(=O)OCC
InChIInChI=1S/C23H29F3O8/c1-9-31-18(27)12-13(19(28)32-10-2)17(26)16(25)11(15(12)24)14(20(29)33-22(3,4)5)21(30)34-23(6,7)8/h14H,9-10H2,1-8H3
InChIKeyWPGPZDSVOLUKNL-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.22
Rot. Bonds7

About diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate

diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate (PubChem CID 139671291) has the molecular formula C23H29F3O8 and a molecular weight of 490.47 g/mol. Its IUPAC name is diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate
PubChem CID139671291
Molecular FormulaC23H29F3O8
Molecular Weight490.47 g/mol
Exact Mass490.18
IUPAC Namediethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(F)c(F)c(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(F)c1C(=O)OCC
InChIInChI=1S/C23H29F3O8/c1-9-31-18(27)12-13(19(28)32-10-2)17(26)16(25)11(15(12)24)14(20(29)33-22(3,4)5)21(30)34-23(6,7)8/h14H,9-10H2,1-8H3
InChIKeyWPGPZDSVOLUKNL-UHFFFAOYSA-N
XLogP4.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate (CID 139671291) is diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate is CCOC(=O)c1c(F)c(F)c(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(F)c1C(=O)OCC.
What is the InChIKey of diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate?
The InChIKey is WPGPZDSVOLUKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3O8/c1-9-31-18(27)12-13(19(28)32-10-2)17(26)16(25)11(15(12)24)14(20(29)33-22(3,4)5)21(30)34-23(6,7)8/h14H,9-10H2,1-8H3.
What are the key properties of diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate?
diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate has a molecular weight of 490.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 139671291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).